N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide

• ChemBase编号: 535460
• 分子式: C33H35N3O5S
• 平均质量: 585.7131
• 单一同位素质量: 585.22974224
• SMILES: c1(c(CN(C(=O)CCc2c(OC)cccc2)Cc2cc3c(OCO3)cc2)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)CCc1ccccc1OC)Cc1ccc2c(c1)OCO2)N1CCOCC1
• InChI: InChI=1S/C33H35N3O5S/c1-38-29-6-4-3-5-24(29)9-12-32(37)36(20-23-7-11-30-31(17-23)41-22-40-30)21-26-18-25-8-10-27(42-2)19-28(25)34-33(26)35-13-15-39-16-14-35/h3-8,10-11,17-19H,9,12-16,20-22H2,1-2H3
• InChIKey: VUTAZJNSPAITHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}propanamide
• 别名: N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyphenyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.75021
• LogD (pH = 7.4): 5.8784375
• Log P: 5.8803535
• 摩尔折射率: 165.5343 cm^3
• 极化性: 64.8686 Å^3
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.33
• LOG S: -6.41
• 极化表面积: 73.36 Å^2
• 可自由旋转的化学键: 8